5-amino-3-methyl-1H-pyrazol-4-yl propanoate

• ChemBase ID: 296127
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: CCC(=O)Oc1c(n[nH]c1N)C
• Canonical SMILES: CCC(=O)Oc1c(N)[nH]nc1C
• InChI: InChI=1S/C7H11N3O2/c1-3-5(11)12-6-4(2)9-10-7(6)8/h3H2,1-2H3,(H3,8,9,10)
• InChIKey: YLLVNRWLGNAEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1H-pyrazol-4-yl propanoate
• IUPAC Traditional name: 3-amino-5-methyl-2H-pyrazol-4-yl propanoate
• Synonyms: 5-Amino-3-methyl-1H-pyrazole-4-carboxylic acid ethyl ester; Ethyl 5-amino-3-methyl-1H-pyrazole-4-carboxylate; 5-氨基-3-甲基-1H-吡唑-4-甲酸乙酯

Database IDs

• CAS Number: 23286-70-6
• MDL Number: MFCD01210846
• PubChem SID: 180681658
• PubChem CID: 42552909

CALCULATED PROPERTIES

• Acid pKa: 13.91178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.025806608
• LogD (pH = 7.4): -0.023073241
• Log P: -0.023038147
• Molar Refractivity: 44.0499 cm^3
• Polarizability: 16.373041 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%